CID 723526

4-(2-phenylethyl)-5-(pyridin-4-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C15H14N4S
SMILES
C1=CC=C(C=C1)CCN2C(=NNC2=S)C3=CC=NC=C3
InChI
InChI=1S/C15H14N4S/c20-15-18-17-14(13-6-9-16-10-7-13)19(15)11-8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,18,20)
InChIKey
FTDIEIPUQNIGTN-UHFFFAOYSA-N
Compound name
4-(2-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

282.0939 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.101176 163.2
[M+Na]+ 305.083118 173.6
[M-H]- 281.086624 167.1
[M+NH4]+ 300.127723 175.4
[M+K]+ 321.057058 165.7
[M+H-H2O]+ 265.091160 153.7
[M+HCOO]- 327.092101 178.1
[M+CH3COO]- 341.107751 174.0
[M+Na-2H]- 303.068566 165.1
[M]+ 282.09335142 163.4
[M]- 282.09444858 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.